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NCID-ZINC01604329

 MMsINC code: MMs02256827
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1cc(ccc1)CC([NH3+])C
InChI:   InChI=1/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.46447  SlogP: 0.86807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994997  Sterimol/B1: 2.86883  Sterimol/B2: 3.15821  Sterimol/B3: 3.70699
  Sterimol/B4: 5.37927  Sterimol/L: 12.0659 
 
 Surface and Volume Properties
  Accessible surface: 397.597  Positive charged surface: 307.717  Negative charged surface: 89.8799  Volume: 186.125
  Hydrophobic surface: 312.702  Hydrophilic surface: 84.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02256826
NCID-ZINC01604329